Related papers: Chain conformations in adsorbed layer during polym…
We present results from molecular dynamics simulations of a spherically confined neutral polymer in the presence of crowding agents, studying polymer shapes and conformations as a function of the confining potential, solvent quality and the…
Phase separation within polymer networks plays a central role in shaping the structure and mechanics of both synthetic materials and living cells, including the formation of biomolecular condensates within cytoskeletal networks. Previous…
We investigate the complexation of a highly charged sphere with a long flexible polyelectrolyte, \textit{both negatively charged} in salt free environment. Electroneutrality is insured by the presence of divalent counterions. Using…
We investigate both analytically and by numerical simulation the kinetics of a microscopic model of hard rods adsorbing on a linear substrate, a model which is relevant for compaction of granular materials. The computer simulations use an…
We present an analytical and computational study characterizing the structural and dynamical properties of an active filament confined in cylindrical channels. We first outline the effects of the interplay between confinement and polar…
Semiflexible polymers are ubiquitous in natural and artificial systems, where their intermediate rigidity gives rise to rich structural and dynamical behavior. Confinement plays a central role in these behaviors, as spatial restrictions can…
Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of…
Taking into account the well known correspondence between the field theoretical O(n)-vector model in the limit $n\to 0$ and the behavior of long-flexible polymer chains in a good solvent the investigation of ideal polymer chains adsorption…
Capillary effects such as imbibition-drying cycles impact the mechanics of granular systems over time. A multiscale poromechanics framework was applied to cement paste, that is the most common building material, experiencing broad humidity…
Frozen transient imbibition states in arrays of straight cylindrical pores 400 nm in diameter were imaged by phase-contrast X-ray computed tomography with single-pore resolution. A semi-automatic algorithm yielding brightness profiles along…
We show the impact that scalar structures deformation and mixing has on the fate of plumes of waterborne contaminant transported through a chemically heterogeneous, partially adsorbing porous medium. Via pore-scale simulations, we follow…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times increase strongly with decreasing distance…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
The properties of semiflexible polymers tethered by one end to an impenetrable wall and exposed to oscillatory shear flow are investigated by mesoscale simulations. A polymer, confined in two dimensions, is described by a linear bead-spring…
Characteristics of relaxed density profile and conformation of polymer chains are studied by a Monte Carlo simulation on a discrete lattice in three dimensions using different segmental (kink-jump $K$, crank-shaft $C$, reptation $R$)…
This chapter deals with various aspects related to the adsorption of long chain-like macromolecules (polymers) onto solid surfaces. Physical aspects of the adsorption mechanism are elaborated mainly at thermodynamical equilibrium. The basic…
The absorption of free linear chains in a polymer brush was studied with respect to chain size $L$ and compatibility $\chi$ with the brush by means of Monte Carlo (MC) simulations and Density Functional Theory (DFT) / Self-Consistent Field…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…